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ChemSpider 2D Image | 3,5-Dimethoxyallylbenzene | C11H14O2

3,5-Dimethoxyallylbenzene

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID457658

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Allyl-3,5-dimethoxybenzene [ACD/IUPAC Name]
1-Allyl-3,5-diméthoxybenzène [French] [ACD/IUPAC Name]
1-Allyl-3,5-dimethoxybenzol [German] [ACD/IUPAC Name]
3,5-Dimethoxyallylbenzene
Benzene, 1,3-dimethoxy-5-(2-propen-1-yl)- [ACD/Index Name]
Benzene, 1,3-dimethoxy-5-(2-propenyl)
[64118-89-4] [RN]
1,3-dimethoxy-5-prop-2-enylbenzene
3-(3,5-Dimethoxyphenyl)-1-propene
64118-89-4 [RN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 261.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 98.3±22.7 °C
Index of Refraction: 1.500
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.94
ACD/KOC (pH 5.5): 1134.02
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.94
ACD/KOC (pH 7.4): 1134.02
Polar Surface Area: 18 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 181.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0254  (Modified Grain method)
    Subcooled liquid VP: 0.0299 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  52.43
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.606 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -2.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9812
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5607
   Biowin6 (MITI Non-Linear Model):   0.5953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4043
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.99 Pa (0.0299 mm Hg)
  Log Koa (Koawin est  ): 6.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-007 
       Octanol/air (Koa) model:  7.8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-005 
       Mackay model           :  6.02E-005 
       Octanol/air (Koa) model:  6.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.8932 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  483.9
      Log Koc:  2.685 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.032 (BCF = 107.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.99  hours   (1.25 days)
    Half-Life from Model Lake :      439.1  hours   (18.3 days)

 Removal In Wastewater Treatment:
    Total removal:              15.40  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.93  percent
    Total to Air:                1.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0563          1.07         1000       
   Water     16.4            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  1.34            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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